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CHEBI:132967 - elbasvir

ChEBI IDCHEBI:132967
ChEBI Nameelbasvir
Stars
DefinitionA complex organic heterotetracyclic compound that is a hepatitis C virus nonstructural protein 5A inhibitor used in combination with grazoprevir (under the brand name Zepatier) for treatment of chronic HCV genotypes 1 or 4 infection in adults.
Last Modified22 February 2017
SubmitterSteve
DownloadsMolfile
FormulaC49H55N9O7
Net Charge0
Average Mass882.035
Monoisotopic Mass881.42245
SMILES[H][C@@]1(c2ncc(-c3ccc4c(c3)O[C@@H](c3ccccc3)n3c-4cc4cc(-c5cnc([C@]6([H])CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)n5)ccc43)n2)CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
InChIInChI=1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t37-,38-,41-,42-,47-/m0/s1
InChIKeyBVAZQCUMNICBAQ-PZHYSIFUSA-N
Wikipedia
Roles Classification
Biological Roles:
hepatitis C virus nonstructural protein 5A inhibitor  Any inhibitor of hepatitis C virus nonstructural protein 5A.
antiviral drug  A substance used in the prophylaxis or therapy of virus diseases.
Applications:
antiviral drug  A substance used in the prophylaxis or therapy of virus diseases.
hepatoprotective agent  Any compound that is able to prevent damage to the liver.
ChEBI Ontology
Outgoing Relation(s)
elbasvir (CHEBI:132967) has role antiviral drug (CHEBI:36044)
elbasvir (CHEBI:132967) has role hepatitis C virus nonstructural protein 5A inhibitor (CHEBI:85185)
elbasvir (CHEBI:132967) has role hepatoprotective agent (CHEBI:62868)
elbasvir (CHEBI:132967) is a N-acylpyrrolidine (CHEBI:46766)
elbasvir (CHEBI:132967) is a L-valine derivative (CHEBI:84129)
elbasvir (CHEBI:132967) is a carbamate ester (CHEBI:23003)
elbasvir (CHEBI:132967) is a imidazoles (CHEBI:24780)
elbasvir (CHEBI:132967) is a organic heterotetracyclic compound (CHEBI:38163)
elbasvir (CHEBI:132967) is a ring assembly (CHEBI:36820)
Incoming Relation(s)
Zepatier (CHEBI:132973) has part elbasvir (CHEBI:132967)
IUPAC Name 
methyl {(2S)-1-[(2S)-2-{4-[(6S)-3-{2-[(2S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}pyrrolidin-2-yl]-1H-imidazol-4-yl}-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl}pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}carbamate
INN  Source
elbasvirKEGG DRUG
Synonyms  Source
MK-8742ChemIDplus
MK8742ChemIDplus
MK 8742ChemIDplus
Manual XrefsDatabases
D10625KEGG DRUG
ElbasvirWikipedia
5080DrugCentral
Registry NumbersSources
Reaxys:22434581Reaxys
CAS:1370468-36-2KEGG DRUG
CAS:1370468-36-2ChemIDplus
Citations